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First-principles study of the p-type doped InN

Ding Shao-Feng Fan Guang-Han Li Shu-Ti Xiao Bing

First-principles study of the p-type doped InN

Ding Shao-Feng, Fan Guang-Han, Li Shu-Ti, Xiao Bing
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  • PDF Downloads:  1528
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Publishing process
  • Received Date:  08 November 2006
  • Accepted Date:  07 December 2006
  • Published Online:  20 July 2007

First-principles study of the p-type doped InN

  • 1. (1)华南师范大学光电子材料与技术研究所,广州 510631; (2)西安交通大学材料学院,西安 710049

Abstract: The geometrical structure of Mg,Zn,Cd doped 32-atom supercell of InN was optimized using the ultra-soft pseudopotential method of total-energy plane wave based upon the density functional theory (DFT). Cell parameters of both doped and undoped cells were calculated theoretically. The binding energy, partial density of states, Mulliken charges, electron density differences of doped InN crystals were calculated and discussed in detail. The results revealed that compared with Zn and Cd, Mg substituting for In has the greatest solubility and yield more states of holes.So Mg is suitable for p-type doping of InN.

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